Information card for entry 2206658

Structure parameters

• Common name: 3β-E-feruloyllupeol
• Chemical name: 1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen- 9-yl 4-hydroxy-3-methoxycinnamate
• Formula: C40 H58 O4
• Calculated formula: C40 H58 O4
• SMILES: O([C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@@]1(CC[C@]1([C@H]2[C@H](CC1)C(=C)C)C)C)C)C)C(=O)/C=C/c1ccc(O)c(OC)c1
• Title of publication: 1-Isopropenyl-3a,5a,5b,8,8,11a-hexamethylicosahydro-1<i>H</i>-cyclopenta[<i>a</i>]chrysen-9-yl 4-hydroxy-3-methoxycinnamate
• Authors of publication: Charoen Pakhathirathien; Suchada Chantrapromma; Hoong-Kun Fun; Shazia Anjum; Attar-ur-Rahman; Chachanok Karalai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2942 - o2944
• a: 7.9738 ± 0.0017 Å
• b: 36.351 ± 0.008 Å
• c: 11.875 ± 0.003 Å
• α: 90°
• β: 92.012 ± 0.003°
• γ: 90°
• Cell volume: 3439.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2562
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes